acetic acid;pyrrole-2,5-dione

C6H7NO4 — CID 66621686

IUPACacetic acid;pyrrole-2,5-dione
SMILESCC(=O)O.O=C1C=CC(=O)N1
InChIInChI=1S/C4H3NO2.C2H4O2/c6-3-1-2-4(7)5-3;1-2(3)4/h1-2H,(H,5,6,7);1H3,(H,3,4)
InChIKeyISSDFLKUSQAECW-UHFFFAOYSA-N
MW157.12 g/mol
LogP-0.71
Rot. Bonds

About acetic acid;pyrrole-2,5-dione

acetic acid;pyrrole-2,5-dione (PubChem CID 66621686) has the molecular formula C6H7NO4 and a molecular weight of 157.12 g/mol. Its IUPAC name is acetic acid;pyrrole-2,5-dione.

Molecular Properties

Compound Nameacetic acid;pyrrole-2,5-dione
PubChem CID66621686
Molecular FormulaC6H7NO4
Molecular Weight157.12 g/mol
Exact Mass157.04
IUPAC Nameacetic acid;pyrrole-2,5-dione
SMILESCC(=O)O.O=C1C=CC(=O)N1
InChIInChI=1S/C4H3NO2.C2H4O2/c6-3-1-2-4(7)5-3;1-2(3)4/h1-2H,(H,5,6,7);1H3,(H,3,4)
InChIKeyISSDFLKUSQAECW-UHFFFAOYSA-N
XLogP-0.71
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.12
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze acetic acid;pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetic acid;pyrrole-2,5-dione?
The IUPAC name of acetic acid;pyrrole-2,5-dione (CID 66621686) is acetic acid;pyrrole-2,5-dione.
What is the SMILES notation for acetic acid;pyrrole-2,5-dione?
The canonical SMILES for acetic acid;pyrrole-2,5-dione is CC(=O)O.O=C1C=CC(=O)N1.
What is the InChIKey of acetic acid;pyrrole-2,5-dione?
The InChIKey is ISSDFLKUSQAECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO2.C2H4O2/c6-3-1-2-4(7)5-3;1-2(3)4/h1-2H,(H,5,6,7);1H3,(H,3,4).
What are the key properties of acetic acid;pyrrole-2,5-dione?
acetic acid;pyrrole-2,5-dione has a molecular weight of 157.12 g/mol, XLogP of -0.71, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;pyrrole-2,5-dione is sourced from PubChem (CID 66621686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).